2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione

C24H17FN4O2 — CID 45114683

IUPAC2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1C=NN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C24H17FN4O2/c1-14-21(15(2)28(27-14)18-11-9-17(25)10-12-18)13-26-29-23(30)19-7-3-5-16-6-4-8-20(22(16)19)24(29)31/h3-13H,1-2H3
InChIKeyHLTVNPXHWQSWNM-UHFFFAOYSA-N
MW412.42 g/mol
LogP4.41
Rot. Bonds3

About 2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione

2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione (PubChem CID 45114683) has the molecular formula C24H17FN4O2 and a molecular weight of 412.42 g/mol. Its IUPAC name is 2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione
PubChem CID45114683
Molecular FormulaC24H17FN4O2
Molecular Weight412.42 g/mol
Exact Mass412.13
IUPAC Name2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1C=NN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C24H17FN4O2/c1-14-21(15(2)28(27-14)18-11-9-17(25)10-12-18)13-26-29-23(30)19-7-3-5-16-6-4-8-20(22(16)19)24(29)31/h3-13H,1-2H3
InChIKeyHLTVNPXHWQSWNM-UHFFFAOYSA-N
XLogP4.41
TPSA67.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(5S)-5-ethyl-3-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-5-phenylimidazolidine-2,4-dione
CID 9297603
(Z)-1-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine
CID 9028599
(Z)-N-(benzimidazol-1-yl)-1-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methanimine
CID 9024138
(Z)-N-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methanimine
CID 9194563
2-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]isoindole-1,3-dione
CID 2692319
2-[(Z)-(5-methylthiophen-2-yl)methylideneamino]benzo[de]isoquinoline-1,3-dione
CID 9359828
2-[(Z)-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methylideneamino]benzo[de]isoquinoline-1,3-dione
CID 9257449
4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 45114740
2-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]benzo[de]isoquinoline-1,3-dione
CID 21215006
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 47102587
1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylmethanimine
CID 67710570
5-bromo-2-[(E)-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione
CID 135451335

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione (CID 45114683) is 2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione is Cc1nn(-c2ccc(F)cc2)c(C)c1C=NN1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of 2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione?
The InChIKey is HLTVNPXHWQSWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN4O2/c1-14-21(15(2)28(27-14)18-11-9-17(25)10-12-18)13-26-29-23(30)19-7-3-5-16-6-4-8-20(22(16)19)24(29)31/h3-13H,1-2H3.
What are the key properties of 2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione?
2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione has a molecular weight of 412.42 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 45114683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).